N-[4-methyl-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine

C27H27N3O2S2 — CID 58318005

IUPACN-[4-methyl-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
SMILESCc1nc(-c2ccc(-c3cc(Nc4cccc5c4CCN(S(C)(=O)=O)C5)ccc3C)cc2)cs1
InChIInChI=1S/C27H27N3O2S2/c1-18-7-12-23(15-25(18)20-8-10-21(11-9-20)27-17-33-19(2)28-27)29-26-6-4-5-22-16-30(34(3,31)32)14-13-24(22)26/h4-12,15,17,29H,13-14,16H2,1-3H3
InChIKeyJXMSKMVNHPCHHP-UHFFFAOYSA-N
MW489.67 g/mol
LogP6.16
Rot. Bonds5

About N-[4-methyl-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine

N-[4-methyl-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine (PubChem CID 58318005) has the molecular formula C27H27N3O2S2 and a molecular weight of 489.67 g/mol. Its IUPAC name is N-[4-methyl-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine.

Molecular Properties

Compound NameN-[4-methyl-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
PubChem CID58318005
Molecular FormulaC27H27N3O2S2
Molecular Weight489.67 g/mol
Exact Mass489.15
IUPAC NameN-[4-methyl-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
SMILESCc1nc(-c2ccc(-c3cc(Nc4cccc5c4CCN(S(C)(=O)=O)C5)ccc3C)cc2)cs1
InChIInChI=1S/C27H27N3O2S2/c1-18-7-12-23(15-25(18)20-8-10-21(11-9-20)27-17-33-19(2)28-27)29-26-6-4-5-22-16-30(34(3,31)32)14-13-24(22)26/h4-12,15,17,29H,13-14,16H2,1-3H3
InChIKeyJXMSKMVNHPCHHP-UHFFFAOYSA-N
XLogP6.16
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.67
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-methyl-3-(6-methylpyridazin-3-yl)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
CID 58317924
N-[4-methyl-3-(4-methyl-2-pyridinyl)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
CID 58317989
N-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
CID 58318025
N-[3-[2-(dimethylamino)pyrimidin-5-yl]-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
CID 58318146
N-[3-[6-(dimethylamino)-3H-imidazo[4,5-c]pyridin-2-yl]-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
CID 57493208
4-[2-methoxy-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]phenyl]benzonitrile
CID 57493243
3-methyl-2-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]phenyl]benzonitrile
CID 154079409
4-[2-methyl-5-[(6-methylsulfonyl-7,8-dihydro-5H-2,6-naphthyridin-1-yl)amino]phenyl]benzonitrile
CID 57493225
N-(5-methyl-6-pyridin-2-yl-2-pyridinyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
CID 57493326
2-methyl-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-[4-(trifluoromethyl)phenyl]benzamide
CID 57493265
2-(4-fluorophenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1,3-thiazole-4-carboxamide
CID 86878454
5-[[4-methyl-3-(4-phenylphenyl)phenyl]methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 58318063

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine?
The IUPAC name of N-[4-methyl-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine (CID 58318005) is N-[4-methyl-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine.
What is the SMILES notation for N-[4-methyl-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine?
The canonical SMILES for N-[4-methyl-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine is Cc1nc(-c2ccc(-c3cc(Nc4cccc5c4CCN(S(C)(=O)=O)C5)ccc3C)cc2)cs1.
What is the InChIKey of N-[4-methyl-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine?
The InChIKey is JXMSKMVNHPCHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2S2/c1-18-7-12-23(15-25(18)20-8-10-21(11-9-20)27-17-33-19(2)28-27)29-26-6-4-5-22-16-30(34(3,31)32)14-13-24(22)26/h4-12,15,17,29H,13-14,16H2,1-3H3.
What are the key properties of N-[4-methyl-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine?
N-[4-methyl-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine has a molecular weight of 489.67 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine is sourced from PubChem (CID 58318005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).